4-(4-bromophenyl)-7,7-dimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile

C21H21BrN2OS — CID 2838908

IUPAC4-(4-bromophenyl)-7,7-dimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESC=CCC1(C#N)C(=S)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Br)cc1
InChIInChI=1S/C21H21BrN2OS/c1-4-9-21(12-23)18(13-5-7-14(22)8-6-13)17-15(24-19(21)26)10-20(2,3)11-16(17)25/h4-8,18H,1,9-11H2,2-3H3,(H,24,26)
InChIKeyGTMJEAVXRNJUAA-UHFFFAOYSA-N
MW429.38 g/mol
LogP5.19
Rot. Bonds3

About 4-(4-bromophenyl)-7,7-dimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile

4-(4-bromophenyl)-7,7-dimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 2838908) has the molecular formula C21H21BrN2OS and a molecular weight of 429.38 g/mol. Its IUPAC name is 4-(4-bromophenyl)-7,7-dimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-bromophenyl)-7,7-dimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID2838908
Molecular FormulaC21H21BrN2OS
Molecular Weight429.38 g/mol
Exact Mass428.06
IUPAC Name4-(4-bromophenyl)-7,7-dimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESC=CCC1(C#N)C(=S)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Br)cc1
InChIInChI=1S/C21H21BrN2OS/c1-4-9-21(12-23)18(13-5-7-14(22)8-6-13)17-15(24-19(21)26)10-20(2,3)11-16(17)25/h4-8,18H,1,9-11H2,2-3H3,(H,24,26)
InChIKeyGTMJEAVXRNJUAA-UHFFFAOYSA-N
XLogP5.19
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.38
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-7,7-dimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 4-(4-bromophenyl)-7,7-dimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 2838908) is 4-(4-bromophenyl)-7,7-dimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-bromophenyl)-7,7-dimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 4-(4-bromophenyl)-7,7-dimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile is C=CCC1(C#N)C(=S)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-7,7-dimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is GTMJEAVXRNJUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2OS/c1-4-9-21(12-23)18(13-5-7-14(22)8-6-13)17-15(24-19(21)26)10-20(2,3)11-16(17)25/h4-8,18H,1,9-11H2,2-3H3,(H,24,26).
What are the key properties of 4-(4-bromophenyl)-7,7-dimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
4-(4-bromophenyl)-7,7-dimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 429.38 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-7,7-dimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 2838908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).